(Z)-3-(phenylamino)-N-(thiazol-2-yl)but-2-enamide

ID: ALA5283454

Chembl Id: CHEMBL5283454

Max Phase: Preclinical

Molecular Formula: C13H13N3OS

Molecular Weight: 259.33

Names and Identifiers

Canonical SMILES:  C/C(=C/C(=O)Nc1nccs1)Nc1ccccc1

Standard InChI:  InChI=1S/C13H13N3OS/c1-10(15-11-5-3-2-4-6-11)9-12(17)16-13-14-7-8-18-13/h2-9,15H,1H3,(H,14,16,17)/b10-9-

Standard InChI Key:  UFPYXVMYRSNSFF-KTKRTIGZSA-N

Alternative Forms

1. Parent:

   

   ALA5283454

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 259.33

Molecular Weight (Monoisotopic): 259.0779

AlogP: 3.10

#Rotatable Bonds: 4

Polar Surface Area: 54.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.03

CX Basic pKa: 0.18

CX LogP: 2.23

CX LogD: 2.14

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.83

Np Likeness Score: -1.79

References

1. Ahmadi M, Bekeschus S, Weltmann KD, von Woedtke T, Wende K..  (2022)  Non-steroidal anti-inflammatory drugs: recent advances in the use of synthetic COX-2 inhibitors.,  13  (5.0): [PMID:35685617] [10.1039/d1md00280e]

Source

Source(1):

• Scientific Literature